2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate

C11H11Cl3O4S — CID 14709852

IUPAC2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl3O4S/c1-8-2-4-9(5-3-8)19(16,17)6-10(15)18-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyHRBGSFWKLGJVTG-UHFFFAOYSA-N
MW345.63 g/mol
LogP2.68
Rot. Bonds4

About 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate

2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate (PubChem CID 14709852) has the molecular formula C11H11Cl3O4S and a molecular weight of 345.63 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
PubChem CID14709852
Molecular FormulaC11H11Cl3O4S
Molecular Weight345.63 g/mol
Exact Mass343.94
IUPAC Name2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl3O4S/c1-8-2-4-9(5-3-8)19(16,17)6-10(15)18-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyHRBGSFWKLGJVTG-UHFFFAOYSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
CID 58623103
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate (CID 14709852) is 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate is Cc1ccc(S(=O)(=O)CC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate?
The InChIKey is HRBGSFWKLGJVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O4S/c1-8-2-4-9(5-3-8)19(16,17)6-10(15)18-7-11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate?
2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate has a molecular weight of 345.63 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 14709852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).